4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C33H30Cl3F4N5O4S — CID 139433503

IUPAC4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3C[C@H]4C(Cl)(Cl)[C@@]4(c4cccc(C(F)(F)F)c4)C[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C33H30Cl3F4N5O4S/c1-48-21-7-6-18(27(11-21)49-2)16-45(30-8-9-42-17-43-30)50(46,47)28-12-22(34)25(13-23(28)37)44-26-14-29-31(15-24(26)41,32(29,35)36)19-4-3-5-20(10-19)33(38,39)40/h3-13,17,24,26,29,44H,14-16,41H2,1-2H3/t24-,26-,29+,31+/m0/s1
InChIKeyAXANFGTZXSPFNN-FQCJWGCWSA-N
MW775.05 g/mol
LogP7.34
Rot. Bonds10

About 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433503) has the molecular formula C33H30Cl3F4N5O4S and a molecular weight of 775.05 g/mol. Its IUPAC name is 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433503
Molecular FormulaC33H30Cl3F4N5O4S
Molecular Weight775.05 g/mol
Exact Mass773.10
IUPAC Name4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3C[C@H]4C(Cl)(Cl)[C@@]4(c4cccc(C(F)(F)F)c4)C[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C33H30Cl3F4N5O4S/c1-48-21-7-6-18(27(11-21)49-2)16-45(30-8-9-42-17-43-30)50(46,47)28-12-22(34)25(13-23(28)37)44-26-14-29-31(15-24(26)41,32(29,35)36)19-4-3-5-20(10-19)33(38,39)40/h3-13,17,24,26,29,44H,14-16,41H2,1-2H3/t24-,26-,29+,31+/m0/s1
InChIKeyAXANFGTZXSPFNN-FQCJWGCWSA-N
XLogP7.34
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.05
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433503) is 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3C[C@H]4C(Cl)(Cl)[C@@]4(c4cccc(C(F)(F)F)c4)C[C@@H]3N)cc2F)c(OC)c1.
What is the InChIKey of 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is AXANFGTZXSPFNN-FQCJWGCWSA-N. The full InChI is InChI=1S/C33H30Cl3F4N5O4S/c1-48-21-7-6-18(27(11-21)49-2)16-45(30-8-9-42-17-43-30)50(46,47)28-12-22(34)25(13-23(28)37)44-26-14-29-31(15-24(26)41,32(29,35)36)19-4-3-5-20(10-19)33(38,39)40/h3-13,17,24,26,29,44H,14-16,41H2,1-2H3/t24-,26-,29+,31+/m0/s1.
What are the key properties of 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 775.05 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).